Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	5-hydroxytryptamine receptor 6
Species	Homo sapiens (Human)
Gene	HTR6
Synonym	5-HT6 receptor 5-hydroxytryptamine (serotonin) receptor 6, G protein-coupled 5-HT-6 serotonin receptor 6 ST-B17 5-HT6 [ Show all ]
Disease	Schizophrenia Obesity Neurological disease Neurodegenerative disease Emesis Cognitive disorders Unspecified Anxiety disorder Alzheimer disease; Dementia Alzheimer disease; Anxiety disorder Alzheimer disease [ Show all ]
Length	440
Amino acid sequence	MVPEPGPTANSTPAWGAGPPSAPGGSGWVAAALCVVIALTAAANSLLIALICTQPALRNTSNFFLVSLFTSDLMVGLVVMPPAMLNALYGRWVLARGLCLLWTAFDVMCCSASILNLCLISLDRYLLILSPLRYKLRMTPLRALALVLGAWSLAALASFLPLLLGWHELGHARPPVPGQCRLLASLPFVLVASGLTFFLPSGAICFTYCRILLAARKQAVQVASLTTGMASQASETLQVPRTPRPGVESADSRRLATKHSRKALKASLTLGILLGMFFVTWLPFFVANIVQAVCDCISPGLFDVLTWLGYCNSTMNPIIYPLFMRDFKRALGRFLPCPRCPRERQASLASPSLRTSHSGPRPGLSLQQVLPLPLPPDSDSDSDAGSGGSSGLRLTAQLLLPGEATQDPPLPTRAAAAVNFFNIDPAEPELRPHPLGIPTN
UniProt	P50406
Protein Data Bank	N/A
GPCR-HGmod model	P50406
3D structure model	This predicted structure model is from GPCR-EXP P50406.
BioLiP	N/A
Therapeutic Target Database	T16691
ChEMBL	CHEMBL3371
IUPHAR	11
DrugBank	BE0000945

Ligand

Name	VORTIOXETINE
Molecular formula	C18H22N2S
IUPAC name	1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
Molecular weight	298.448
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	4.2
Synonyms	SB16506 ZINC34051848 1-[2-[(2,4-Dimethylphenyl)thio]phenyl]piperazine A3926 Brintellix (TN) DA-42264 KS-0000062Y Lu AA21004 ST2408515 Vortioxetine [USAN:INN] 1-(2-((2,4-DIMETHYLPHENYL)THIO)PHENYL)PIPERAZINE HYDROCHLRIDE 4CH-016292 AKOS016008748 CHEMBL2104993 GG-0052 Piperazine, 1-(2-((2,4-dimethylphenyl)thio)phenyl)- UNII-3O2K1S3WQV W-5909 1-[2-(2,4-Dimethylphenylsulfanyl)-phenyl]piperazine 7034AB BCP05996 D03WEX HY-15414 Lu AA 21004 pound>>LuAA21004 pound>> Lu-AA21004 pound>> Lu AA21004 pound>> AA21004 SC-53652 Vortioxetine (Lu AA21004) 1-(2-((2,4-Dimethylphenyl)sulfanyl)phenyl}piperazine 1-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazine AC-27648 CCG-229998 MolPort-023-298-791 STL483777 Vortioxetine, Lu AA21004 1-[2-(2,4-dimethyl-phenylsulfanyl)-phenyl]-piperazine API0019472 CHEMBL2204360 GTPL7351 Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]- vortioxetina YQNWZWMKLDQSAC-UHFFFAOYSA-N 1-[2-(2,4-dimethylphenylsulfanyl)phenyl]piperazine BDBM50400902 D10184 KB-81458 Lu AA 21004\|\|\|1-[2-[(2,4-dimethylphenyl)thio]phenyl]-piperazine SCHEMBL236115 Vortioxetine (USAN) 1-(2-((2,4-Dimethylphenyl)thio)phenyl)piperazine 3O2K1S3WQV AJ-86685 CHEBI:76016 FT-0686961 PIP107 Trintellix vortioxetinum 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine 508233-74-7 AX8224799 CS-1471 HSDB 8250 [ Show all ]
Inchi Key	YQNWZWMKLDQSAC-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
PubChem CID	9966051
ChEMBL	N/A
IUPHAR	7351
BindingDB	50400902
DrugBank	DB09068
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	330.0 nM	PMID21486038	BindingDB,IUPHAR

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417